Cezary Czaplewski [Sat, 27 Jan 2018 21:41:47 +0000 (22:41 +0100)]
wham SAXS cutoff
Cezary Czaplewski [Sat, 27 Jan 2018 13:19:26 +0000 (14:19 +0100)]
wsaxs0 and map
map working again
Cezary Czaplewski [Mon, 8 Jan 2018 10:29:01 +0000 (11:29 +0100)]
SAXS cutoff saxs_cutoff.eq.0
Cezary Czaplewski [Wed, 3 Jan 2018 14:25:01 +0000 (15:25 +0100)]
SAXS cutoff correct gradiend and cutoff scaling
Cezary Czaplewski [Tue, 2 Jan 2018 19:18:56 +0000 (20:18 +0100)]
SAXS cutoff correction
Cezary Czaplewski [Tue, 2 Jan 2018 13:55:31 +0000 (14:55 +0100)]
SAXS cutoff correction
Cezary Czaplewski [Tue, 2 Jan 2018 12:32:29 +0000 (13:32 +0100)]
DiL PARAM update
Cezary Czaplewski [Tue, 2 Jan 2018 11:28:18 +0000 (12:28 +0100)]
SAXS cutoff
Cezary Czaplewski [Fri, 22 Dec 2017 12:25:50 +0000 (13:25 +0100)]
xdrf2pdb D amino
Cezary Czaplewski [Thu, 21 Dec 2017 09:46:47 +0000 (10:46 +0100)]
xdrf2pdb-m-mult time t_bath printout
Cezary Czaplewski [Thu, 21 Dec 2017 09:45:26 +0000 (10:45 +0100)]
saxs SCAL_RAD input parameter
Cezary Czaplewski [Tue, 19 Dec 2017 21:55:25 +0000 (22:55 +0100)]
ctest wham & cluster src-M
Cezary Czaplewski [Sun, 17 Dec 2017 21:52:36 +0000 (22:52 +0100)]
saxs and adam's corrections to multichain
Cezary Czaplewski [Wed, 4 Oct 2017 18:01:02 +0000 (20:01 +0200)]
xdrf2pdb-m MREMD no uconst_back
Cezary Czaplewski [Fri, 29 Sep 2017 20:41:02 +0000 (22:41 +0200)]
pgf90 common cleaning
Cezary Czaplewski [Fri, 29 Sep 2017 18:02:06 +0000 (20:02 +0200)]
cmake pgf90
Cezary Czaplewski [Fri, 29 Sep 2017 17:34:14 +0000 (19:34 +0200)]
isnan_pgi
Cezary Czaplewski [Thu, 28 Sep 2017 19:03:01 +0000 (21:03 +0200)]
gfortran error
Cezary Czaplewski [Thu, 28 Sep 2017 17:11:14 +0000 (19:11 +0200)]
gfortran error
Cezary Czaplewski [Wed, 27 Sep 2017 21:05:58 +0000 (23:05 +0200)]
rm uscdiff
Cezary Czaplewski [Tue, 26 Sep 2017 21:22:47 +0000 (23:22 +0200)]
rm uscdiff
Cezary Czaplewski [Tue, 26 Sep 2017 18:24:47 +0000 (20:24 +0200)]
gfortran errors
Cezary Czaplewski [Tue, 26 Sep 2017 17:46:06 +0000 (19:46 +0200)]
gfortran error
DATA statement has more variables than values
Cezary Czaplewski [Tue, 26 Sep 2017 16:16:02 +0000 (18:16 +0200)]
cmake config typo
Cezary Czaplewski [Tue, 26 Sep 2017 16:06:11 +0000 (18:06 +0200)]
gfortran wham and cluster -mcmodel=medium
Cezary Czaplewski [Tue, 26 Sep 2017 14:57:47 +0000 (16:57 +0200)]
imax0 not in gfortran
Cezary Czaplewski [Mon, 25 Sep 2017 21:39:47 +0000 (23:39 +0200)]
dimensions
Cezary Czaplewski [Sat, 26 Aug 2017 18:38:18 +0000 (20:38 +0200)]
files for opt-wtfsa-2 and chainbuild_ext
Cezary Czaplewski [Fri, 25 Aug 2017 07:25:58 +0000 (09:25 +0200)]
remd random start loop until low ene
Cezary Czaplewski [Sat, 12 Aug 2017 19:12:13 +0000 (21:12 +0200)]
multichain cleaning output
Cezary Czaplewski [Sat, 12 Aug 2017 02:42:03 +0000 (04:42 +0200)]
multichain cluster can select number of clusters instead of cutoff
Cezary Czaplewski [Sat, 12 Aug 2017 01:42:47 +0000 (03:42 +0200)]
unres multichain extconf MD chainbuild
Cezary Czaplewski [Tue, 21 Mar 2017 13:03:04 +0000 (14:03 +0100)]
compiler directive UNROLL(0) in eturn3
necessary for correct gradient on Cray XC40 okeanos
Cezary Czaplewski [Fri, 10 Mar 2017 20:11:31 +0000 (21:11 +0100)]
correct gradient on cray okeanos
Cezary Czaplewski [Fri, 10 Mar 2017 19:51:22 +0000 (20:51 +0100)]
Adasko D-aminoacid correction
Cezary Czaplewski [Thu, 9 Mar 2017 13:45:28 +0000 (14:45 +0100)]
ctest src_MD-M ref ene and missing files
Cezary Czaplewski [Thu, 9 Mar 2017 12:26:52 +0000 (13:26 +0100)]
ctest src_MD-M corrections
Cezary Czaplewski [Thu, 9 Mar 2017 10:21:35 +0000 (11:21 +0100)]
ctest checkgrad ref ene and limits
Cezary Czaplewski [Sat, 4 Mar 2017 07:41:44 +0000 (08:41 +0100)]
ctest checkgrad
Cezary Czaplewski [Sat, 4 Mar 2017 06:04:18 +0000 (07:04 +0100)]
ctest
Cezary Czaplewski [Sat, 4 Mar 2017 01:37:54 +0000 (02:37 +0100)]
ctest ene multichain
Cezary Czaplewski [Fri, 3 Mar 2017 15:22:45 +0000 (16:22 +0100)]
ctest too large output from some tests
Cezary Czaplewski [Fri, 3 Mar 2017 13:32:49 +0000 (14:32 +0100)]
ctest multichain
not finished, many failed tests
Cezary Czaplewski [Thu, 2 Mar 2017 01:03:30 +0000 (02:03 +0100)]
ctest wham cluster
Cezary Czaplewski [Tue, 28 Feb 2017 08:03:10 +0000 (09:03 +0100)]
ctest energy homology test
Cezary Czaplewski [Tue, 28 Feb 2017 07:07:24 +0000 (08:07 +0100)]
ctest correction
Cezary Czaplewski [Tue, 28 Feb 2017 06:23:25 +0000 (07:23 +0100)]
ctest correction
Cezary Czaplewski [Tue, 28 Feb 2017 05:32:38 +0000 (06:32 +0100)]
ctest dfa and homology
Cezary Czaplewski [Mon, 27 Feb 2017 14:35:33 +0000 (15:35 +0100)]
ctest corrections
Cezary Czaplewski [Mon, 27 Feb 2017 08:12:35 +0000 (09:12 +0100)]
ctest minim cart test not working for prota.pdb using prota_unres.pdb
Cezary Czaplewski [Mon, 27 Feb 2017 07:24:29 +0000 (08:24 +0100)]
ctest checkgrad added
Cezary Czaplewski [Mon, 27 Feb 2017 00:22:49 +0000 (01:22 +0100)]
checkgrad after minim with return code <> 4
Cezary Czaplewski [Fri, 24 Feb 2017 06:26:04 +0000 (07:26 +0100)]
cluster wham src-M corrections to match unres energy
Cezary Czaplewski [Fri, 24 Feb 2017 06:08:55 +0000 (07:08 +0100)]
wham src-M corrections to match unres energy
Cezary Czaplewski [Thu, 23 Feb 2017 05:23:24 +0000 (06:23 +0100)]
checkgrad_inc added to input for checkgrad cart
Cezary Czaplewski [Thu, 23 Feb 2017 00:42:52 +0000 (01:42 +0100)]
homology dihederal i-3 gradient correction src_MD
Cezary Czaplewski [Wed, 22 Feb 2017 10:36:13 +0000 (11:36 +0100)]
homology dihederal i-3 gradient correction
Cezary Czaplewski [Wed, 22 Feb 2017 09:38:36 +0000 (10:38 +0100)]
fix checkgrad usampl conflict with homology
Cezary Czaplewski [Wed, 22 Feb 2017 08:32:24 +0000 (09:32 +0100)]
corrections to numerical and sccor analytical gradient
Cezary Czaplewski [Thu, 16 Feb 2017 08:41:06 +0000 (09:41 +0100)]
energy of unres src_MD-M match prerelease
wham and cluster must be changed asap
Cezary Czaplewski [Wed, 14 Sep 2016 13:15:28 +0000 (15:15 +0200)]
increase to 20 max nset waga_homology(20)
Cezary Czaplewski [Tue, 13 Sep 2016 08:50:31 +0000 (10:50 +0200)]
HOMOL_NSET in wham input keyword correction
Cezary Czaplewski [Wed, 24 Aug 2016 20:20:32 +0000 (22:20 +0200)]
Lorentzian restraints on distances in cluster_wham
Cezary Czaplewski [Wed, 24 Aug 2016 13:00:23 +0000 (15:00 +0200)]
Lorentzian restraints on distances in wham
Cezary Czaplewski [Tue, 23 Aug 2016 11:19:16 +0000 (13:19 +0200)]
Lorenz restraints on distances
Cezary Czaplewski [Mon, 4 Jul 2016 17:31:25 +0000 (19:31 +0200)]
multichain debug print removed (no fort.2 file)
Cezary Czaplewski [Mon, 4 Jul 2016 10:31:21 +0000 (12:31 +0200)]
multichain maxres=1000
Cezary Czaplewski [Sun, 26 Jun 2016 13:25:10 +0000 (15:25 +0200)]
wham also in single chain ignores conf. energies>10E6
Cezary Czaplewski [Sun, 19 Jun 2016 14:35:49 +0000 (16:35 +0200)]
correction for idihconstr_end_homo, no differ in wham now
Cezary Czaplewski [Tue, 14 Jun 2016 10:18:17 +0000 (12:18 +0200)]
multichain wham and cluster_wham use readpdb_template
reading of pdb templates the same as in unres/remd code
no diff in energy in wham now
no DEBUG in MREMD to save output space
Cezary Czaplewski [Sat, 11 Jun 2016 17:25:58 +0000 (19:25 +0200)]
correction to the last commit - cleaning of homo restraints
Cezary Czaplewski [Fri, 10 Jun 2016 22:09:49 +0000 (00:09 +0200)]
multichain wham ignores conf. energies>10E6 and speed up of starts
with homo restraints
Cezary Czaplewski [Wed, 8 Jun 2016 12:01:29 +0000 (14:01 +0200)]
single chain correction of dihedral homology restraints phi(i+3)
Cezary Czaplewski [Wed, 8 Jun 2016 10:01:38 +0000 (12:01 +0200)]
unres src_MD max_template=25
Cezary Czaplewski [Wed, 25 May 2016 12:50:36 +0000 (14:50 +0200)]
intel compiler option correction for wham/src-M
Cezary Czaplewski [Thu, 19 May 2016 09:26:32 +0000 (11:26 +0200)]
minim and preminim in cart for large proteins
Cezary Czaplewski [Thu, 19 May 2016 08:12:36 +0000 (10:12 +0200)]
start_from_models working with multichain
Cezary Czaplewski [Thu, 19 May 2016 07:38:09 +0000 (09:38 +0200)]
correction of dihedral homology restraints phi(i+3)
Cezary Czaplewski [Thu, 12 May 2016 17:45:18 +0000 (19:45 +0200)]
MaxT_h=36
Cezary Czaplewski [Thu, 12 May 2016 17:40:37 +0000 (19:40 +0200)]
the first working version of multichain homology
energy is consistend for unres, wham and cluster
but is not the same as for single chain unres
Cezary Czaplewski [Tue, 10 May 2016 19:39:36 +0000 (21:39 +0200)]
PARAM update ext
Cezary Czaplewski [Tue, 10 May 2016 19:34:57 +0000 (21:34 +0200)]
PARAM update ext
Cezary Czaplewski [Tue, 10 May 2016 19:07:23 +0000 (21:07 +0200)]
update of PARAM - new maxliq and ext for src-M parameters
Cezary Czaplewski [Tue, 10 May 2016 18:25:23 +0000 (20:25 +0200)]
updates from src_MD to src_MD-M for unres
Cezary Czaplewski [Thu, 5 May 2016 18:43:38 +0000 (20:43 +0200)]
dfa wham and cluster corrections
Cezary Czaplewski [Thu, 5 May 2016 17:09:44 +0000 (19:09 +0200)]
read2sigma in wham and cluster_wham
some other changes for dfa and energy to match unres
Cezary Czaplewski [Fri, 29 Apr 2016 20:33:23 +0000 (22:33 +0200)]
DIST2_CUT correction
affects also different set of restraints from different models
without DIST2_CUT
Cezary Czaplewski [Fri, 29 Apr 2016 17:46:49 +0000 (19:46 +0200)]
next correction to last commit with DIST2_CUT
Cezary Czaplewski [Fri, 29 Apr 2016 17:39:43 +0000 (19:39 +0200)]
correction to last commit with DIST2_CUT
Cezary Czaplewski [Fri, 29 Apr 2016 17:01:42 +0000 (19:01 +0200)]
DIST2_CUT introduced for homology to remove restraints
Cezary Czaplewski [Thu, 28 Apr 2016 09:28:43 +0000 (11:28 +0200)]
ctest -DUNRES_MPIRUN=1 for tryton
Cezary Czaplewski [Fri, 29 Apr 2016 07:12:36 +0000 (09:12 +0200)]
sigma read from *.sco without 0.5d0*(rescore_tmp+0.5d0)
Cezary Czaplewski [Thu, 28 Apr 2016 21:59:25 +0000 (23:59 +0200)]
mremd with homology constrains can start each replica from random model
add keyword START_FROM_MODELS, works only with READ2SIGMA
and without rest on MD keyword card
Cezary Czaplewski [Thu, 28 Apr 2016 13:04:29 +0000 (15:04 +0200)]
ctest for src-M are off
multichain uses different parameter files
Cezary Czaplewski [Wed, 27 Apr 2016 19:03:45 +0000 (21:03 +0200)]
ctest for empty stat files
Cezary Czaplewski [Wed, 27 Apr 2016 17:39:14 +0000 (19:39 +0200)]
unres_pdb last dummy residue corrected as in prerelease
Cezary Czaplewski [Wed, 27 Apr 2016 16:08:31 +0000 (18:08 +0200)]
ctest copied from prerelease
Cezary Czaplewski [Fri, 22 Apr 2016 17:46:21 +0000 (19:46 +0200)]
cmake -DUNRES_DFA to switch on DFA in unres
Cezary Czaplewski [Tue, 12 Apr 2016 22:13:40 +0000 (00:13 +0200)]
constr_homol corrections in wham and cluster_wham to match unres energy
Cezary Czaplewski [Tue, 12 Apr 2016 20:45:04 +0000 (22:45 +0200)]
wham corrections